methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate

C18H27NO3 — CID 23150262

IUPACmethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14-11-15(2)13-19(12-14)9-4-10-22-17-7-5-16(6-8-17)18(20)21-3/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyWOAXISHGAYCBGG-UHFFFAOYSA-N
MW305.42 g/mol
LogP3.22
Rot. Bonds6

About methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate

methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate (PubChem CID 23150262) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
PubChem CID23150262
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Namemethyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OCCCN2CC(C)CC(C)C2)cc1
InChIInChI=1S/C18H27NO3/c1-14-11-15(2)13-19(12-14)9-4-10-22-17-7-5-16(6-8-17)18(20)21-3/h5-8,14-15H,4,9-13H2,1-3H3
InChIKeyWOAXISHGAYCBGG-UHFFFAOYSA-N
XLogP3.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]butoxy]phenyl]ethanone
CID 7380050
3,5-dimethyl-1-[3-(4-prop-1-en-2-ylphenoxy)propyl]piperidine
CID 23150286
1-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]ethanone
CID 7380342
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]benzohydrazide
CID 63569886
(3S,5S)-1-[3-(4-ethoxyphenoxy)propyl]-3,5-dimethylpiperidine
CID 2184451
methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
CID 7412586
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
3,5-dimethyl-1-[3-(4-phenylphenoxy)propyl]piperidine
CID 23150265
2-bromo-N-[4-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethoxy]phenyl]-2-methylpropanamide
CID 100691005
1-[4-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propoxy]phenyl]ethanone
CID 7380535
1-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]ethanone
CID 7067763
4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61299047

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate (CID 23150262) is methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate is COC(=O)c1ccc(OCCCN2CC(C)CC(C)C2)cc1.
What is the InChIKey of methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate?
The InChIKey is WOAXISHGAYCBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-11-15(2)13-19(12-14)9-4-10-22-17-7-5-16(6-8-17)18(20)21-3/h5-8,14-15H,4,9-13H2,1-3H3.
What are the key properties of methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate?
methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate has a molecular weight of 305.42 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3,5-dimethylpiperidin-1-yl)propoxy]benzoate is sourced from PubChem (CID 23150262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).